1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C14H14BrN3O3 — CID 172610606

IUPAC1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3c(CCBr)cccc3C2=O)C(=O)N1
InChIInChI=1S/C14H14BrN3O3/c15-6-4-9-2-1-3-10-11(9)8-18(13(10)20)17-7-5-12(19)16-14(17)21/h1-3H,4-8H2,(H,16,19,21)
InChIKeyJBEOAEMGTWXTGX-UHFFFAOYSA-N
MW352.19 g/mol
LogP1.44
Rot. Bonds3

About 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172610606) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
PubChem CID172610606
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(N2Cc3c(CCBr)cccc3C2=O)C(=O)N1
InChIInChI=1S/C14H14BrN3O3/c15-6-4-9-2-1-3-10-11(9)8-18(13(10)20)17-7-5-12(19)16-14(17)21/h1-3H,4-8H2,(H,16,19,21)
InChIKeyJBEOAEMGTWXTGX-UHFFFAOYSA-N
XLogP1.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172610414
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
1-(6-bromo-3-oxo-1H-isoindol-2-yl)-1,3-diazinane-2,4-dione
CID 172610755
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate
CID 163808810
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
1-[7-(8-aminooctyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156579406
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-(2-methyl-1-oxo-3H-isoindol-4-yl)propanoic acid
CID 84724459
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl]piperazin-1-yl]acetic acid
CID 146485105
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172610606) is 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3c(CCBr)cccc3C2=O)C(=O)N1.
What is the InChIKey of 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
The InChIKey is JBEOAEMGTWXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-6-4-9-2-1-3-10-11(9)8-18(13(10)20)17-7-5-12(19)16-14(17)21/h1-3H,4-8H2,(H,16,19,21).
What are the key properties of 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?
1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 352.19 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-bromoethyl)-3-oxo-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172610606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).